REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1bv9_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQVTLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNVIGRNLL TQIGCTLNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.329 177.300 0.048 0.000 1.155 1 P CA 0.000 63.134 63.100 0.056 0.000 0.800 1 P CB 0.000 31.731 31.700 0.051 0.000 0.726 2 Q N 0.552 120.378 119.800 0.044 0.000 2.282 2 Q HA 0.634 4.960 4.340 -0.024 0.000 0.260 2 Q C -1.159 174.870 176.000 0.048 0.000 0.964 2 Q CA -0.741 55.089 55.803 0.044 0.000 0.880 2 Q CB 1.942 30.706 28.738 0.044 0.000 1.286 2 Q HN 0.401 nan 8.270 nan 0.000 0.445 3 V N 2.589 122.530 119.914 0.046 0.000 2.638 3 V HA 0.679 4.785 4.120 -0.024 0.000 0.306 3 V C -0.495 175.629 176.094 0.051 0.000 1.052 3 V CA -0.134 62.196 62.300 0.050 0.000 0.885 3 V CB 1.821 33.669 31.823 0.041 0.000 0.999 3 V HN 0.972 nan 8.190 nan 0.000 0.424 4 T N 3.721 118.326 114.554 0.085 0.000 2.881 4 T HA 0.578 4.913 4.350 -0.024 0.000 0.278 4 T C 0.437 175.148 174.700 0.019 0.000 0.982 4 T CA -0.639 61.512 62.100 0.085 0.000 0.989 4 T CB 1.404 70.427 68.868 0.259 0.000 1.058 4 T HN 0.684 nan 8.240 nan 0.000 0.529 5 L N 0.003 121.131 121.223 -0.159 0.000 3.017 5 L HA 0.325 4.650 4.340 -0.024 0.000 0.255 5 L C 0.742 177.421 176.870 -0.318 0.000 1.247 5 L CA -0.513 54.196 54.840 -0.218 0.000 1.038 5 L CB -0.216 41.694 42.059 -0.248 0.000 1.380 5 L HN 0.768 nan 8.230 nan 0.000 0.548 6 W N 0.070 121.368 121.300 -0.003 0.000 2.595 6 W HA 0.009 4.655 4.660 -0.024 0.000 0.257 6 W C 1.132 177.648 176.519 -0.004 0.000 1.267 6 W CA 0.137 57.479 57.345 -0.004 0.000 1.300 6 W CB 0.312 29.771 29.460 -0.001 0.000 1.120 6 W HN 0.163 nan 8.180 nan 0.000 0.618 7 Q N -0.291 119.605 119.800 0.161 0.000 2.456 7 Q HA 0.329 4.654 4.340 -0.024 0.000 0.283 7 Q C -0.231 175.794 176.000 0.041 0.000 1.084 7 Q CA -1.057 54.806 55.803 0.101 0.000 0.801 7 Q CB 1.593 30.397 28.738 0.109 0.000 1.434 7 Q HN 0.043 nan 8.270 nan 0.000 0.419 8 R N 1.814 122.329 120.500 0.025 0.000 2.570 8 R HA 0.163 4.488 4.340 -0.024 0.000 0.277 8 R C -1.894 174.412 176.300 0.011 0.000 1.039 8 R CA -1.103 55.000 56.100 0.006 0.000 1.065 8 R CB -0.331 29.971 30.300 0.003 0.000 0.964 8 R HN 0.209 nan 8.270 nan 0.000 0.428 9 P HA 0.079 nan 4.420 nan 0.000 0.268 9 P C -1.060 176.245 177.300 0.009 0.000 1.541 9 P CA -0.188 62.917 63.100 0.008 0.000 1.093 9 P CB 0.445 32.145 31.700 -0.001 0.000 1.551 10 L N 5.237 126.468 121.223 0.014 0.000 2.307 10 L HA 0.429 4.754 4.340 -0.024 0.000 0.284 10 L C 0.249 177.129 176.870 0.016 0.000 1.023 10 L CA -0.613 54.235 54.840 0.012 0.000 0.810 10 L CB 1.922 43.988 42.059 0.012 0.000 1.231 10 L HN 0.216 nan 8.230 nan 0.000 0.423 11 V N -0.168 119.755 119.914 0.016 0.000 3.113 11 V HA 0.813 4.918 4.120 -0.024 0.000 0.316 11 V C -0.072 176.031 176.094 0.014 0.000 1.125 11 V CA -0.678 61.634 62.300 0.020 0.000 1.026 11 V CB 1.666 33.508 31.823 0.032 0.000 1.080 11 V HN 0.789 nan 8.190 nan 0.000 0.444 12 T N 1.115 115.677 114.554 0.013 0.000 2.856 12 T HA 0.728 5.063 4.350 -0.024 0.000 0.292 12 T C -0.148 174.558 174.700 0.009 0.000 0.980 12 T CA -0.306 61.798 62.100 0.006 0.000 1.091 12 T CB 0.826 69.694 68.868 0.001 0.000 0.936 12 T HN 1.272 nan 8.240 nan 0.000 0.503 13 I N -0.808 119.764 120.570 0.003 0.000 2.646 13 I HA 0.726 4.881 4.170 -0.024 0.000 0.299 13 I C -0.705 175.408 176.117 -0.007 0.000 1.036 13 I CA -1.356 59.946 61.300 0.003 0.000 1.074 13 I CB 2.314 40.314 38.000 0.001 0.000 1.258 13 I HN 0.622 nan 8.210 nan 0.000 0.430 14 K N 6.466 126.862 120.400 -0.007 0.000 2.323 14 K HA 0.630 4.936 4.320 -0.024 0.000 0.259 14 K C -1.744 174.845 176.600 -0.018 0.000 0.947 14 K CA -0.721 55.557 56.287 -0.014 0.000 0.819 14 K CB 1.840 34.333 32.500 -0.012 0.000 1.109 14 K HN 0.754 nan 8.250 nan 0.000 0.429 15 I N 3.603 124.155 120.570 -0.030 0.000 2.610 15 I HA 0.285 4.441 4.170 -0.024 0.000 0.289 15 I C 0.216 176.299 176.117 -0.057 0.000 1.163 15 I CA 0.383 61.657 61.300 -0.042 0.000 1.044 15 I CB 1.448 39.419 38.000 -0.048 0.000 1.251 15 I HN 0.944 nan 8.210 nan 0.000 0.424 16 G N 5.152 113.917 108.800 -0.058 0.000 2.203 16 G HA2 -0.174 3.772 3.960 -0.024 0.000 0.263 16 G HA3 -0.174 3.772 3.960 -0.024 0.000 0.263 16 G C 1.074 175.948 174.900 -0.043 0.000 1.012 16 G CA 0.675 45.737 45.100 -0.063 0.000 0.749 16 G HN 2.102 nan 8.290 nan 0.000 0.512 17 G N -1.949 106.833 108.800 -0.032 0.000 2.155 17 G HA2 -0.240 3.706 3.960 -0.024 0.000 0.257 17 G HA3 -0.240 3.706 3.960 -0.024 0.000 0.257 17 G C 0.154 175.039 174.900 -0.025 0.000 0.983 17 G CA 1.247 46.333 45.100 -0.023 0.000 0.676 17 G HN 1.213 nan 8.290 nan 0.000 0.528 18 Q N -0.686 119.095 119.800 -0.031 0.000 2.309 18 Q HA 0.714 5.039 4.340 -0.024 0.000 0.264 18 Q C 0.147 176.131 176.000 -0.027 0.000 1.008 18 Q CA -0.789 54.996 55.803 -0.030 0.000 0.853 18 Q CB 1.858 30.572 28.738 -0.039 0.000 1.314 18 Q HN 0.343 nan 8.270 nan 0.000 0.448 19 L N 2.093 123.303 121.223 -0.022 0.000 2.307 19 L HA 0.584 4.909 4.340 -0.024 0.000 0.282 19 L C -0.398 176.461 176.870 -0.019 0.000 1.051 19 L CA -0.639 54.190 54.840 -0.018 0.000 0.804 19 L CB 0.860 42.910 42.059 -0.014 0.000 1.197 19 L HN 0.397 nan 8.230 nan 0.000 0.431 20 K N 1.460 121.849 120.400 -0.017 0.000 2.480 20 K HA 0.486 4.791 4.320 -0.024 0.000 0.258 20 K C -1.099 175.494 176.600 -0.011 0.000 0.990 20 K CA -0.748 55.529 56.287 -0.017 0.000 0.857 20 K CB 2.164 34.651 32.500 -0.022 0.000 1.384 20 K HN 0.408 nan 8.250 nan 0.000 0.446 21 E N 0.417 120.612 120.200 -0.009 0.000 2.250 21 E HA 0.747 5.083 4.350 -0.024 0.000 0.269 21 E C -1.042 175.555 176.600 -0.005 0.000 1.018 21 E CA -0.962 55.436 56.400 -0.004 0.000 0.873 21 E CB 1.727 31.425 29.700 -0.002 0.000 1.134 21 E HN 0.540 nan 8.360 nan 0.000 0.403 22 A N 1.640 124.460 122.820 -0.001 0.000 2.587 22 A HA 0.511 4.817 4.320 -0.024 0.000 0.293 22 A C -1.805 175.780 177.584 0.001 0.000 1.087 22 A CA -0.699 51.337 52.037 -0.002 0.000 0.692 22 A CB 1.130 20.129 19.000 -0.002 0.000 1.291 22 A HN 0.422 nan 8.150 nan 0.000 0.407 23 L N 1.256 122.478 121.223 -0.002 0.000 2.292 23 L HA 0.549 4.875 4.340 -0.024 0.000 0.284 23 L C -0.919 175.950 176.870 -0.002 0.000 1.065 23 L CA -0.563 54.276 54.840 -0.002 0.000 0.806 23 L CB 0.953 43.008 42.059 -0.006 0.000 1.175 23 L HN 0.548 nan 8.230 nan 0.000 0.431 24 L N 4.573 125.796 121.223 -0.001 0.000 2.319 24 L HA 0.340 4.666 4.340 -0.024 0.000 0.280 24 L C -0.307 176.558 176.870 -0.009 0.000 1.099 24 L CA 0.127 54.965 54.840 -0.003 0.000 0.828 24 L CB 0.574 42.633 42.059 -0.001 0.000 1.150 24 L HN 0.575 nan 8.230 nan 0.000 0.442 25 D N 1.198 121.593 120.400 -0.009 0.000 2.421 25 D HA 0.141 4.767 4.640 -0.024 0.000 0.254 25 D C 1.125 177.418 176.300 -0.012 0.000 1.238 25 D CA -0.184 53.808 54.000 -0.012 0.000 0.919 25 D CB 1.265 42.059 40.800 -0.010 0.000 1.152 25 D HN 0.642 nan 8.370 nan 0.000 0.552 26 T N -0.202 114.342 114.554 -0.017 0.000 2.962 26 T HA -0.007 4.329 4.350 -0.024 0.000 0.270 26 T C 1.743 176.436 174.700 -0.013 0.000 1.088 26 T CA 0.876 62.967 62.100 -0.014 0.000 1.127 26 T CB -0.009 68.849 68.868 -0.017 0.000 0.883 26 T HN 0.307 nan 8.240 nan 0.000 0.493 27 G N 0.728 109.519 108.800 -0.016 0.000 2.920 27 G HA2 0.470 4.415 3.960 -0.024 0.000 0.208 27 G HA3 0.470 4.415 3.960 -0.024 0.000 0.208 27 G C 0.458 175.354 174.900 -0.005 0.000 1.159 27 G CA 0.058 45.150 45.100 -0.013 0.000 0.784 27 G HN 0.838 nan 8.290 nan 0.000 0.535 28 A N 0.413 123.231 122.820 -0.003 0.000 2.276 28 A HA 0.528 4.834 4.320 -0.024 0.000 0.316 28 A C 0.697 178.285 177.584 0.006 0.000 1.229 28 A CA -0.518 51.520 52.037 0.002 0.000 0.851 28 A CB 0.871 19.872 19.000 0.002 0.000 1.165 28 A HN 0.074 nan 8.150 nan 0.000 0.513 29 D N 0.967 121.374 120.400 0.010 0.000 2.149 29 D HA -0.033 4.593 4.640 -0.024 0.000 0.201 29 D C -0.222 176.086 176.300 0.014 0.000 0.972 29 D CA 1.409 55.416 54.000 0.012 0.000 0.835 29 D CB 0.316 41.124 40.800 0.014 0.000 0.966 29 D HN 0.561 nan 8.370 nan 0.000 0.476 30 D N -0.409 120.001 120.400 0.018 0.000 2.419 30 D HA 0.274 4.899 4.640 -0.024 0.000 0.234 30 D C -0.453 175.859 176.300 0.019 0.000 1.014 30 D CA -0.310 53.703 54.000 0.022 0.000 0.919 30 D CB 1.985 42.803 40.800 0.030 0.000 1.366 30 D HN -0.275 nan 8.370 nan 0.000 0.490 31 T N 0.390 114.957 114.554 0.022 0.000 2.806 31 T HA 0.459 4.794 4.350 -0.024 0.000 0.290 31 T C -0.386 174.326 174.700 0.019 0.000 0.966 31 T CA -0.457 61.653 62.100 0.017 0.000 1.060 31 T CB 1.141 70.019 68.868 0.016 0.000 0.927 31 T HN 0.120 nan 8.240 nan 0.000 0.485 32 V N 5.690 125.610 119.914 0.010 0.000 2.686 32 V HA 0.697 4.802 4.120 -0.024 0.000 0.306 32 V C -1.564 174.526 176.094 -0.006 0.000 1.065 32 V CA -0.774 61.530 62.300 0.007 0.000 0.894 32 V CB 1.314 33.143 31.823 0.009 0.000 1.004 32 V HN 0.793 nan 8.190 nan 0.000 0.424 33 L N 5.350 126.564 121.223 -0.014 0.000 2.341 33 L HA 0.626 4.951 4.340 -0.024 0.000 0.267 33 L C 0.379 177.227 176.870 -0.036 0.000 1.009 33 L CA -0.850 53.973 54.840 -0.028 0.000 0.819 33 L CB 2.057 44.092 42.059 -0.040 0.000 1.323 33 L HN 0.848 nan 8.230 nan 0.000 0.425 34 E N 0.493 120.670 120.200 -0.038 0.000 2.468 34 E HA -0.055 4.281 4.350 -0.024 0.000 0.263 34 E C -0.505 176.063 176.600 -0.054 0.000 1.192 34 E CA -0.524 55.851 56.400 -0.042 0.000 1.016 34 E CB 0.577 30.255 29.700 -0.037 0.000 0.980 34 E HN 0.460 nan 8.360 nan 0.000 0.467 35 E N 0.730 120.896 120.200 -0.056 0.000 2.392 35 E HA 0.208 4.544 4.350 -0.024 0.000 0.264 35 E C -0.706 175.851 176.600 -0.072 0.000 1.024 35 E CA 0.238 56.597 56.400 -0.068 0.000 0.903 35 E CB 0.654 30.315 29.700 -0.065 0.000 0.963 35 E HN 0.520 nan 8.360 nan 0.000 0.432 36 M N 2.045 121.591 119.600 -0.090 0.000 2.562 36 M HA 0.285 4.751 4.480 -0.024 0.000 0.281 36 M C -1.462 174.769 176.300 -0.114 0.000 1.195 36 M CA -0.397 54.843 55.300 -0.100 0.000 0.888 36 M CB 2.067 34.592 32.600 -0.125 0.000 1.731 36 M HN 0.421 nan 8.290 nan 0.000 0.493 37 S N 3.854 119.497 115.700 -0.094 0.000 2.410 37 S HA 0.611 5.067 4.470 -0.024 0.000 0.304 37 S C -0.719 173.805 174.600 -0.127 0.000 1.095 37 S CA -0.620 57.532 58.200 -0.081 0.000 1.089 37 S CB 0.271 63.451 63.200 -0.034 0.000 0.968 37 S HN 0.479 nan 8.310 nan 0.000 0.480 38 L N 4.745 125.839 121.223 -0.214 0.000 2.334 38 L HA 0.563 4.888 4.340 -0.024 0.000 0.272 38 L C -1.845 174.998 176.870 -0.044 0.000 1.020 38 L CA -2.261 52.410 54.840 -0.282 0.000 0.812 38 L CB 1.068 42.640 42.059 -0.813 0.000 1.264 38 L HN 0.373 nan 8.230 nan 0.000 0.439 39 P HA 0.409 nan 4.420 nan 0.000 0.275 39 P C -0.172 177.267 177.300 0.231 0.000 1.227 39 P CA 0.177 63.340 63.100 0.104 0.000 0.781 39 P CB 1.430 33.163 31.700 0.056 0.000 0.906 40 G N 1.383 110.347 108.800 0.272 0.000 2.343 40 G HA2 0.068 4.014 3.960 -0.024 0.000 0.562 40 G HA3 0.068 4.014 3.960 -0.024 0.000 0.562 40 G C -1.305 173.783 174.900 0.315 0.000 1.269 40 G CA -0.961 44.309 45.100 0.283 0.000 1.011 40 G HN 0.644 nan 8.290 nan 0.000 0.498 41 R N -0.455 120.155 120.500 0.184 0.000 2.674 41 R HA 0.888 5.214 4.340 -0.024 0.000 0.266 41 R C -0.148 176.134 176.300 -0.030 0.000 1.016 41 R CA -0.319 55.809 56.100 0.045 0.000 1.062 41 R CB 0.952 31.220 30.300 -0.053 0.000 1.142 41 R HN 0.939 nan 8.270 nan 0.000 0.517 42 W N -0.195 120.903 121.300 -0.335 0.000 3.296 42 W HA 0.507 5.165 4.660 -0.003 0.000 0.314 42 W C -1.403 174.955 176.519 -0.268 0.000 1.238 42 W CA -0.808 56.230 57.345 -0.511 0.000 1.193 42 W CB 0.768 29.635 29.460 -0.989 0.000 1.383 42 W HN 0.268 nan 8.180 nan 0.000 0.545 43 K N 3.153 123.586 120.400 0.054 0.000 2.138 43 K HA 0.438 4.743 4.320 -0.024 0.000 0.263 43 K C -2.294 174.460 176.600 0.256 0.000 0.965 43 K CA -1.663 54.625 56.287 0.001 0.000 0.868 43 K CB 2.279 34.770 32.500 -0.014 0.000 1.083 43 K HN 0.052 nan 8.250 nan 0.000 0.443 44 P HA 0.093 nan 4.420 nan 0.000 0.279 44 P C -1.254 176.151 177.300 0.176 0.000 1.239 44 P CA -0.248 63.054 63.100 0.337 0.000 0.789 44 P CB 0.891 32.744 31.700 0.256 0.000 0.933 45 K N 1.456 121.955 120.400 0.164 0.000 2.556 45 K HA 0.780 5.085 4.320 -0.024 0.000 0.289 45 K C -1.354 175.319 176.600 0.122 0.000 1.040 45 K CA -0.949 55.409 56.287 0.117 0.000 0.894 45 K CB 1.284 33.841 32.500 0.094 0.000 1.547 45 K HN 0.276 nan 8.250 nan 0.000 0.417 46 M N 1.315 120.987 119.600 0.119 0.000 2.446 46 M HA 0.591 5.056 4.480 -0.024 0.000 0.294 46 M C -1.657 174.727 176.300 0.140 0.000 1.158 46 M CA -0.683 54.717 55.300 0.166 0.000 0.899 46 M CB 2.149 34.889 32.600 0.233 0.000 1.687 46 M HN 0.747 nan 8.290 nan 0.000 0.455 47 I N -0.478 120.185 120.570 0.154 0.000 2.934 47 I HA 1.037 5.192 4.170 -0.024 0.000 0.306 47 I C -0.302 175.909 176.117 0.156 0.000 1.110 47 I CA -0.901 60.470 61.300 0.117 0.000 1.019 47 I CB 2.192 40.238 38.000 0.076 0.000 1.227 47 I HN 0.640 nan 8.210 nan 0.000 0.434 48 G N 0.819 109.690 108.800 0.118 0.000 2.473 48 G HA2 0.806 4.751 3.960 -0.024 0.000 0.321 48 G HA3 0.806 4.751 3.960 -0.024 0.000 0.321 48 G C -0.745 174.203 174.900 0.079 0.000 1.200 48 G CA -0.567 44.613 45.100 0.133 0.000 0.963 48 G HN 1.123 nan 8.290 nan 0.000 0.483 49 G N -0.897 107.947 108.800 0.073 0.000 2.815 49 G HA2 0.481 4.426 3.960 -0.024 0.000 0.305 49 G HA3 0.481 4.426 3.960 -0.024 0.000 0.305 49 G C -1.002 173.920 174.900 0.036 0.000 1.277 49 G CA -0.913 44.212 45.100 0.041 0.000 0.795 49 G HN 0.667 nan 8.290 nan 0.000 0.528 50 I N 1.538 122.120 120.570 0.020 0.000 2.517 50 I HA 0.360 4.516 4.170 -0.024 0.000 0.285 50 I C 1.417 177.544 176.117 0.017 0.000 1.106 50 I CA 1.848 63.158 61.300 0.017 0.000 1.402 50 I CB 0.897 38.900 38.000 0.006 0.000 1.399 50 I HN 1.119 nan 8.210 nan 0.000 0.535 51 G N 3.873 112.688 108.800 0.025 0.000 2.307 51 G HA2 -0.044 3.901 3.960 -0.024 0.000 0.210 51 G HA3 -0.044 3.901 3.960 -0.024 0.000 0.210 51 G C 0.392 175.316 174.900 0.041 0.000 1.005 51 G CA -0.173 44.940 45.100 0.021 0.000 0.634 51 G HN 1.326 nan 8.290 nan 0.000 0.496 52 G N -0.682 108.160 108.800 0.070 0.000 2.240 52 G HA2 0.559 4.505 3.960 -0.024 0.000 0.199 52 G HA3 0.559 4.505 3.960 -0.024 0.000 0.199 52 G C -0.509 174.510 174.900 0.198 0.000 1.342 52 G CA 0.144 45.337 45.100 0.156 0.000 1.145 52 G HN 1.807 nan 8.290 nan 0.000 0.477 53 F N 0.536 120.487 119.950 0.003 0.000 2.579 53 F HA 0.913 5.423 4.527 -0.028 0.000 0.324 53 F C -0.126 175.677 175.800 0.005 0.000 1.058 53 F CA -1.711 56.292 58.000 0.005 0.000 0.944 53 F CB 1.439 40.443 39.000 0.007 0.000 1.245 53 F HN 0.849 nan 8.300 nan 0.000 0.477 54 I N -0.514 120.000 120.570 -0.093 0.000 2.730 54 I HA 0.614 4.769 4.170 -0.024 0.000 0.298 54 I C -1.448 174.663 176.117 -0.010 0.000 1.089 54 I CA -1.267 59.921 61.300 -0.188 0.000 1.041 54 I CB 2.573 40.508 38.000 -0.108 0.000 1.235 54 I HN 0.613 nan 8.210 nan 0.000 0.423 55 K N 4.527 124.907 120.400 -0.032 0.000 2.172 55 K HA 0.695 5.001 4.320 -0.024 0.000 0.276 55 K C -0.521 176.091 176.600 0.021 0.000 1.013 55 K CA -0.734 55.587 56.287 0.057 0.000 0.913 55 K CB 2.069 34.607 32.500 0.064 0.000 1.055 55 K HN 0.607 nan 8.250 nan 0.000 0.461 56 V N -0.682 119.259 119.914 0.044 0.000 3.160 56 V HA 0.584 4.689 4.120 -0.024 0.000 0.310 56 V C -0.973 175.130 176.094 0.015 0.000 1.181 56 V CA -1.447 60.857 62.300 0.007 0.000 1.047 56 V CB 1.876 33.714 31.823 0.025 0.000 1.068 56 V HN 0.702 nan 8.190 nan 0.000 0.441 57 R N 1.119 121.577 120.500 -0.071 0.000 2.407 57 R HA 0.596 4.922 4.340 -0.024 0.000 0.303 57 R C -0.716 175.621 176.300 0.062 0.000 0.981 57 R CA -0.510 55.545 56.100 -0.075 0.000 0.905 57 R CB 1.759 31.681 30.300 -0.629 0.000 1.099 57 R HN 0.878 nan 8.270 nan 0.000 0.459 58 Q N 2.939 122.813 119.800 0.124 0.000 2.325 58 Q HA 0.263 4.588 4.340 -0.024 0.000 0.262 58 Q C -1.497 174.541 176.000 0.064 0.000 0.968 58 Q CA -0.572 55.306 55.803 0.126 0.000 0.877 58 Q CB 0.915 29.720 28.738 0.111 0.000 1.253 58 Q HN 0.538 nan 8.270 nan 0.000 0.448 59 Y N 1.769 122.138 120.300 0.116 0.000 2.409 59 Y HA 0.414 4.953 4.550 -0.017 0.000 0.339 59 Y C -0.090 175.855 175.900 0.074 0.000 1.033 59 Y CA -0.610 57.558 58.100 0.113 0.000 1.094 59 Y CB 1.735 40.242 38.460 0.078 0.000 1.210 59 Y HN 0.565 nan 8.280 nan 0.000 0.456 60 D N 1.139 121.669 120.400 0.217 0.000 2.419 60 D HA 0.211 4.836 4.640 -0.024 0.000 0.234 60 D C -0.598 175.774 176.300 0.120 0.000 1.014 60 D CA -0.650 53.431 54.000 0.135 0.000 0.919 60 D CB 1.903 42.756 40.800 0.089 0.000 1.366 60 D HN 0.510 nan 8.370 nan 0.000 0.490 61 Q N 0.212 120.062 119.800 0.084 0.000 2.468 61 Q HA -0.191 4.134 4.340 -0.024 0.000 0.289 61 Q C -1.462 174.577 176.000 0.065 0.000 1.299 61 Q CA 0.461 56.303 55.803 0.065 0.000 0.838 61 Q CB -1.697 27.076 28.738 0.057 0.000 1.195 61 Q HN 0.421 nan 8.270 nan 0.000 0.456 62 I N -0.179 120.429 120.570 0.063 0.000 2.437 62 I HA 0.351 4.506 4.170 -0.024 0.000 0.298 62 I C 0.349 176.479 176.117 0.021 0.000 0.984 62 I CA -0.795 60.527 61.300 0.037 0.000 1.214 62 I CB 1.282 39.290 38.000 0.013 0.000 1.365 62 I HN 0.217 nan 8.210 nan 0.000 0.469 63 L N 6.709 127.939 121.223 0.012 0.000 2.305 63 L HA 0.592 4.917 4.340 -0.024 0.000 0.281 63 L C -0.741 176.130 176.870 0.002 0.000 1.085 63 L CA -0.315 54.532 54.840 0.011 0.000 0.813 63 L CB 1.057 43.122 42.059 0.011 0.000 1.157 63 L HN 0.738 nan 8.230 nan 0.000 0.436 64 I N 3.926 124.501 120.570 0.009 0.000 2.686 64 I HA 0.376 4.531 4.170 -0.024 0.000 0.295 64 I C -1.175 174.956 176.117 0.022 0.000 1.114 64 I CA -0.489 60.815 61.300 0.007 0.000 1.038 64 I CB 2.454 40.456 38.000 0.003 0.000 1.238 64 I HN 0.659 nan 8.210 nan 0.000 0.420 65 E N 7.386 127.597 120.200 0.020 0.000 2.176 65 E HA 0.553 4.888 4.350 -0.024 0.000 0.267 65 E C -1.293 175.332 176.600 0.041 0.000 0.893 65 E CA -0.549 55.871 56.400 0.033 0.000 0.761 65 E CB 2.580 32.287 29.700 0.012 0.000 1.133 65 E HN 0.467 nan 8.360 nan 0.000 0.409 66 I N 3.064 123.686 120.570 0.086 0.000 2.418 66 I HA 0.217 4.373 4.170 -0.024 0.000 0.287 66 I C 0.276 176.487 176.117 0.157 0.000 1.008 66 I CA -0.632 60.728 61.300 0.099 0.000 1.104 66 I CB 1.032 39.093 38.000 0.102 0.000 1.264 66 I HN 0.796 nan 8.210 nan 0.000 0.438 67 C N 4.002 123.348 119.300 0.076 0.000 0.169 67 C HA -0.258 4.187 4.460 -0.024 0.000 0.017 67 C C 2.061 176.993 174.990 -0.096 0.000 0.171 67 C CA 1.041 60.063 59.018 0.006 0.000 0.499 67 C CB -1.388 26.377 27.740 0.042 0.000 3.212 67 C HN 1.068 nan 8.230 nan 0.000 1.118 68 G N 0.888 109.488 108.800 -0.333 0.000 3.189 68 G HA2 0.415 4.360 3.960 -0.024 0.000 0.225 68 G HA3 0.415 4.360 3.960 -0.024 0.000 0.225 68 G C -0.220 174.497 174.900 -0.306 0.000 1.159 68 G CA 0.557 45.472 45.100 -0.308 0.000 0.763 68 G HN 0.900 nan 8.290 nan 0.000 0.549 69 H N -0.080 118.992 119.070 0.002 0.000 2.499 69 H HA 0.598 5.140 4.556 -0.024 0.000 0.340 69 H C -0.151 175.178 175.328 0.002 0.000 1.148 69 H CA -0.637 55.413 56.048 0.003 0.000 1.215 69 H CB 1.423 31.187 29.762 0.004 0.000 1.529 69 H HN -0.060 nan 8.280 nan 0.000 0.510 70 K N 1.021 121.498 120.400 0.129 0.000 2.095 70 K HA 0.841 5.147 4.320 -0.024 0.000 0.252 70 K C -0.767 175.874 176.600 0.069 0.000 0.977 70 K CA -0.970 55.361 56.287 0.074 0.000 0.900 70 K CB 1.759 34.287 32.500 0.046 0.000 1.060 70 K HN 0.724 nan 8.250 nan 0.000 0.449 71 A N 1.844 124.691 122.820 0.045 0.000 2.605 71 A HA 0.571 4.876 4.320 -0.024 0.000 0.294 71 A C -1.612 175.988 177.584 0.026 0.000 1.062 71 A CA -0.747 51.309 52.037 0.032 0.000 0.682 71 A CB 1.117 20.132 19.000 0.025 0.000 1.278 71 A HN 0.493 nan 8.150 nan 0.000 0.410 72 I N 0.777 121.362 120.570 0.024 0.000 2.569 72 I HA 0.818 4.973 4.170 -0.024 0.000 0.296 72 I C 0.673 176.807 176.117 0.028 0.000 1.028 72 I CA 0.268 61.583 61.300 0.026 0.000 1.082 72 I CB 1.587 39.603 38.000 0.027 0.000 1.264 72 I HN 1.232 nan 8.210 nan 0.000 0.429 73 G N 3.869 112.690 108.800 0.035 0.000 2.356 73 G HA2 0.210 4.155 3.960 -0.024 0.000 0.281 73 G HA3 0.210 4.155 3.960 -0.024 0.000 0.281 73 G C -1.356 173.576 174.900 0.054 0.000 1.246 73 G CA -0.456 44.667 45.100 0.039 0.000 0.889 73 G HN 0.381 nan 8.290 nan 0.000 0.486 74 T N 0.354 114.942 114.554 0.056 0.000 2.806 74 T HA 0.581 4.917 4.350 -0.024 0.000 0.290 74 T C -0.460 174.286 174.700 0.077 0.000 0.966 74 T CA -0.140 62.007 62.100 0.078 0.000 1.060 74 T CB 1.521 70.430 68.868 0.068 0.000 0.927 74 T HN 0.601 nan 8.240 nan 0.000 0.485 75 V N 4.694 124.673 119.914 0.108 0.000 2.531 75 V HA 0.388 4.493 4.120 -0.024 0.000 0.301 75 V C -0.833 175.343 176.094 0.138 0.000 1.034 75 V CA -0.941 61.409 62.300 0.085 0.000 0.865 75 V CB 1.826 33.672 31.823 0.037 0.000 0.995 75 V HN 0.599 nan 8.190 nan 0.000 0.424 76 L N 5.700 126.980 121.223 0.095 0.000 2.312 76 L HA 0.605 4.930 4.340 -0.024 0.000 0.281 76 L C -0.001 176.910 176.870 0.069 0.000 1.070 76 L CA 0.024 54.926 54.840 0.102 0.000 0.805 76 L CB 1.614 43.711 42.059 0.064 0.000 1.174 76 L HN 0.378 nan 8.230 nan 0.000 0.434 77 V N 2.088 122.049 119.914 0.078 0.000 2.628 77 V HA 1.018 5.123 4.120 -0.024 0.000 0.306 77 V C 0.384 176.459 176.094 -0.032 0.000 1.045 77 V CA -0.185 62.118 62.300 0.005 0.000 0.905 77 V CB 1.418 33.240 31.823 -0.002 0.000 0.997 77 V HN 0.951 nan 8.190 nan 0.000 0.436 78 G N 3.906 112.678 108.800 -0.047 0.000 2.325 78 G HA2 0.388 4.334 3.960 -0.024 0.000 0.295 78 G HA3 0.388 4.334 3.960 -0.024 0.000 0.295 78 G C -3.202 171.667 174.900 -0.052 0.000 1.274 78 G CA -0.454 44.611 45.100 -0.057 0.000 0.857 78 G HN 0.444 nan 8.290 nan 0.000 0.499 79 P HA 0.248 nan 4.420 nan 0.000 0.225 79 P C -0.068 177.204 177.300 -0.046 0.000 1.813 79 P CA 0.272 63.340 63.100 -0.053 0.000 1.013 79 P CB 0.290 31.952 31.700 -0.063 0.000 1.961 80 T N 1.999 116.531 114.554 -0.037 0.000 2.907 80 T HA 0.417 4.753 4.350 -0.024 0.000 0.284 80 T C -1.398 173.285 174.700 -0.029 0.000 1.004 80 T CA -2.118 59.964 62.100 -0.030 0.000 1.063 80 T CB 0.950 69.804 68.868 -0.022 0.000 0.992 80 T HN 0.061 nan 8.240 nan 0.000 0.483 81 P HA 0.182 nan 4.420 nan 0.000 0.249 81 P C -0.265 177.023 177.300 -0.019 0.000 1.229 81 P CA 0.183 63.269 63.100 -0.023 0.000 0.788 81 P CB -0.114 31.574 31.700 -0.021 0.000 1.072 82 V N -3.633 116.270 119.914 -0.018 0.000 3.087 82 V HA 0.533 4.638 4.120 -0.024 0.000 0.306 82 V C -0.951 175.134 176.094 -0.015 0.000 1.187 82 V CA -1.293 60.998 62.300 -0.015 0.000 0.999 82 V CB 1.892 33.707 31.823 -0.012 0.000 1.049 82 V HN -0.227 nan 8.190 nan 0.000 0.431 83 N N 1.180 119.871 118.700 -0.015 0.000 2.444 83 N HA 0.638 5.364 4.740 -0.024 0.000 0.271 83 N C -0.842 174.662 175.510 -0.010 0.000 1.069 83 N CA -0.123 52.918 53.050 -0.014 0.000 0.965 83 N CB 1.904 40.381 38.487 -0.017 0.000 1.092 83 N HN 0.647 nan 8.380 nan 0.000 0.476 84 V N 3.532 123.441 119.914 -0.008 0.000 2.604 84 V HA 0.412 4.517 4.120 -0.024 0.000 0.305 84 V C -0.246 175.847 176.094 -0.002 0.000 1.043 84 V CA -0.801 61.497 62.300 -0.005 0.000 0.888 84 V CB 2.142 33.963 31.823 -0.004 0.000 0.995 84 V HN 0.434 nan 8.190 nan 0.000 0.429 85 I N 4.500 125.070 120.570 -0.001 0.000 2.328 85 I HA 0.485 4.640 4.170 -0.024 0.000 0.287 85 I C 0.835 176.953 176.117 0.001 0.000 1.012 85 I CA 0.155 61.456 61.300 0.002 0.000 1.195 85 I CB 0.917 38.918 38.000 0.003 0.000 1.350 85 I HN 0.689 nan 8.210 nan 0.000 0.464 86 G N 5.568 114.370 108.800 0.004 0.000 2.532 86 G HA2 0.372 4.317 3.960 -0.024 0.000 0.291 86 G HA3 0.372 4.317 3.960 -0.024 0.000 0.291 86 G C 0.821 175.723 174.900 0.003 0.000 1.349 86 G CA -0.494 44.608 45.100 0.004 0.000 1.038 86 G HN 0.569 nan 8.290 nan 0.000 0.518 87 R N 0.087 120.589 120.500 0.003 0.000 2.148 87 R HA -0.117 4.209 4.340 -0.024 0.000 0.227 87 R C 2.475 178.776 176.300 0.002 0.000 1.103 87 R CA 1.237 57.338 56.100 0.001 0.000 0.983 87 R CB -0.159 30.143 30.300 0.002 0.000 0.874 87 R HN 0.695 nan 8.270 nan 0.000 0.451 88 N N 1.481 120.185 118.700 0.007 0.000 2.094 88 N HA -0.222 4.503 4.740 -0.024 0.000 0.191 88 N C 1.533 177.046 175.510 0.006 0.000 1.023 88 N CA 1.703 54.758 53.050 0.009 0.000 0.857 88 N CB -0.452 38.045 38.487 0.016 0.000 1.013 88 N HN 0.284 nan 8.380 nan 0.000 0.426 89 L N -0.892 120.333 121.223 0.004 0.000 2.416 89 L HA 0.122 4.448 4.340 -0.024 0.000 0.216 89 L C 2.094 178.956 176.870 -0.014 0.000 1.098 89 L CA -0.105 54.735 54.840 -0.001 0.000 0.840 89 L CB -0.191 41.871 42.059 0.005 0.000 0.981 89 L HN 0.028 nan 8.230 nan 0.000 0.462 90 L N -0.044 121.171 121.223 -0.014 0.000 2.127 90 L HA -0.194 4.131 4.340 -0.024 0.000 0.211 90 L C 2.528 179.378 176.870 -0.034 0.000 1.089 90 L CA 1.865 56.691 54.840 -0.025 0.000 0.757 90 L CB -1.026 41.023 42.059 -0.015 0.000 0.899 90 L HN 0.152 nan 8.230 nan 0.000 0.434 91 T N -1.500 113.040 114.554 -0.022 0.000 2.915 91 T HA -0.162 4.173 4.350 -0.024 0.000 0.269 91 T C 1.819 176.501 174.700 -0.031 0.000 1.071 91 T CA 1.051 63.138 62.100 -0.022 0.000 1.132 91 T CB 0.061 68.923 68.868 -0.010 0.000 0.878 91 T HN 0.441 nan 8.240 nan 0.000 0.479 92 Q N 0.229 120.009 119.800 -0.032 0.000 2.269 92 Q HA 0.123 4.449 4.340 -0.024 0.000 0.201 92 Q C 2.114 178.071 176.000 -0.072 0.000 0.946 92 Q CA 0.762 56.544 55.803 -0.035 0.000 0.877 92 Q CB -0.060 28.668 28.738 -0.017 0.000 0.963 92 Q HN 0.678 nan 8.270 nan 0.000 0.472 93 I N -3.703 116.800 120.570 -0.111 0.000 3.735 93 I HA 0.350 4.506 4.170 -0.024 0.000 0.310 93 I C 0.820 176.789 176.117 -0.247 0.000 1.270 93 I CA 0.529 61.681 61.300 -0.247 0.000 1.207 93 I CB -0.137 37.677 38.000 -0.310 0.000 1.013 93 I HN 0.133 nan 8.210 nan 0.000 0.452 94 G N 1.360 110.084 108.800 -0.127 0.000 2.147 94 G HA2 -0.313 3.632 3.960 -0.024 0.000 0.244 94 G HA3 -0.313 3.632 3.960 -0.024 0.000 0.244 94 G C 0.269 175.127 174.900 -0.069 0.000 1.005 94 G CA 0.064 45.112 45.100 -0.087 0.000 0.713 94 G HN 0.624 nan 8.290 nan 0.000 0.515 95 C N 2.433 121.692 119.300 -0.068 0.000 2.576 95 C HA 0.727 5.173 4.460 -0.024 0.000 0.401 95 C C 1.337 176.317 174.990 -0.016 0.000 1.314 95 C CA 0.693 59.686 59.018 -0.041 0.000 1.855 95 C CB -0.744 26.970 27.740 -0.042 0.000 2.537 95 C HN 0.946 nan 8.230 nan 0.000 0.578 96 T N 4.667 119.219 114.554 -0.003 0.000 2.940 96 T HA 0.660 4.996 4.350 -0.024 0.000 0.288 96 T C -0.766 173.951 174.700 0.029 0.000 1.045 96 T CA -0.911 61.196 62.100 0.013 0.000 1.018 96 T CB 1.427 70.303 68.868 0.014 0.000 1.151 96 T HN 0.557 nan 8.240 nan 0.000 0.529 97 L N 1.684 122.937 121.223 0.050 0.000 2.317 97 L HA 0.609 4.934 4.340 -0.024 0.000 0.281 97 L C -0.876 176.076 176.870 0.136 0.000 1.024 97 L CA -0.551 54.339 54.840 0.083 0.000 0.810 97 L CB 1.283 43.392 42.059 0.085 0.000 1.240 97 L HN 0.731 nan 8.230 nan 0.000 0.427 98 N N 4.807 123.608 118.700 0.168 0.000 2.371 98 N HA 0.615 5.340 4.740 -0.024 0.000 0.291 98 N C -1.397 174.297 175.510 0.307 0.000 1.053 98 N CA -0.140 53.013 53.050 0.171 0.000 0.870 98 N CB 2.332 40.868 38.487 0.082 0.000 1.503 98 N HN 0.472 nan 8.380 nan 0.000 0.485 99 F N 0.000 119.945 119.950 -0.009 0.000 2.286 99 F HA 0.000 4.512 4.527 -0.024 0.000 0.279 99 F CA 0.000 57.996 58.000 -0.007 0.000 1.383 99 F CB 0.000 38.992 39.000 -0.014 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574